(E)-but-2-enedioic acid;cyclohepta-1,3,5-triene

C11H12O4 — CID 174680110

IUPAC(E)-but-2-enedioic acid;cyclohepta-1,3,5-triene
SMILESC1=CC=CCC=C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C7H8.C4H4O4/c1-2-4-6-7-5-3-1;5-3(6)1-2-4(7)8/h1-6H,7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMSFSQKOFSNEMIX-WLHGVMLRSA-N
MW208.21 g/mol
LogP1.77
Rot. Bonds2

About (E)-but-2-enedioic acid;cyclohepta-1,3,5-triene

(E)-but-2-enedioic acid;cyclohepta-1,3,5-triene (PubChem CID 174680110) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;cyclohepta-1,3,5-triene
PubChem CID174680110
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(E)-but-2-enedioic acid;cyclohepta-1,3,5-triene
SMILESC1=CC=CCC=C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C7H8.C4H4O4/c1-2-4-6-7-5-3-1;5-3(6)1-2-4(7)8/h1-6H,7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMSFSQKOFSNEMIX-WLHGVMLRSA-N
XLogP1.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;cyclohepta-1,3,5-triene?
The IUPAC name of (E)-but-2-enedioic acid;cyclohepta-1,3,5-triene (CID 174680110) is (E)-but-2-enedioic acid;cyclohepta-1,3,5-triene.
What is the SMILES notation for (E)-but-2-enedioic acid;cyclohepta-1,3,5-triene?
The canonical SMILES for (E)-but-2-enedioic acid;cyclohepta-1,3,5-triene is C1=CC=CCC=C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;cyclohepta-1,3,5-triene?
The InChIKey is MSFSQKOFSNEMIX-WLHGVMLRSA-N. The full InChI is InChI=1S/C7H8.C4H4O4/c1-2-4-6-7-5-3-1;5-3(6)1-2-4(7)8/h1-6H,7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;cyclohepta-1,3,5-triene?
(E)-but-2-enedioic acid;cyclohepta-1,3,5-triene has a molecular weight of 208.21 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;cyclohepta-1,3,5-triene is sourced from PubChem (CID 174680110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).